2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]acetamide

• ChemBase ID: 461493
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: N1=C(CCC(=O)N1CCNC(=O)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-13-20-15(12-25-13)11-17(23)19-9-10-22-18(24)8-7-16(21-22)14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,19,23)
• InChIKey: IPXQTLUYLKEOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]acetamide
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2485278
• LogD (pH = 7.4): 1.2498832
• Log P: 1.2499005
• Molar Refractivity: 95.9227 cm^3
• Polarizability: 36.621063 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.67
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6